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Quinomycin G

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1f14cef2-cc0a-4657-b85c-82959a16c8f4
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-3-methyl-2-[methyl-[(3S,6R,10R,13S,16R)-4,11,13-trimethyl-6-[methyl-[(2S)-2-[2-(quinoxaline-2-carbonylamino)prop-2-enoylamino]propanoyl]amino]-9-methylsulfanyl-2,5,12,15-tetraoxo-3-propan-2-yl-16-(quinoxaline-2-carbonylamino)-1-oxa-8-thia-4,11,14-triazacycloheptadecane-10-carbonyl]amino]butanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H64N12O12S2/c1-25(2)38(49(72)73)61(9)48(71)40-51(76-12)77-24-37(60(8)45(68)28(6)55-41(64)27(5)54-42(65)34-21-52-30-17-13-15-19-32(30)57-34)47(70)62(10)39(26(3)4)50(74)75-23-36(44(67)56-29(7)46(69)63(40)11)59-43(66)35-22-53-31-18-14-16-20-33(31)58-35/h13-22,25-26,28-29,36-40,51H,5,23-24H2,1-4,6-12H3,(H,54,65)(H,55,64)(H,56,67)(H,59,66)(H,72,73)/t28-,29-,36+,37-,38-,39-,40+,51?/m0/s1
InChI Key ADNJLVHPFULEDD-DBFOERGLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H64N12O12S2
Molecular Weight 1101.30 g/mol
Exact Mass 1100.42080787 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 1.31
H-Bond Acceptor 17
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Quinomycin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6421 64.21%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.3423 34.23%
OATP2B1 inhibitior - 0.7119 71.19%
OATP1B1 inhibitior + 0.8228 82.28%
OATP1B3 inhibitior + 0.9296 92.96%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8285 82.85%
P-glycoprotein inhibitior + 0.7478 74.78%
P-glycoprotein substrate + 0.8360 83.60%
CYP3A4 substrate + 0.7406 74.06%
CYP2C9 substrate + 0.6064 60.64%
CYP2D6 substrate - 0.8801 88.01%
CYP3A4 inhibition - 0.5424 54.24%
CYP2C9 inhibition - 0.7454 74.54%
CYP2C19 inhibition - 0.6993 69.93%
CYP2D6 inhibition - 0.8551 85.51%
CYP1A2 inhibition - 0.7052 70.52%
CYP2C8 inhibition + 0.7774 77.74%
CYP inhibitory promiscuity - 0.9095 90.95%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5813 58.13%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.8992 89.92%
Skin irritation - 0.7596 75.96%
Skin corrosion - 0.9230 92.30%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7122 71.22%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5056 50.56%
skin sensitisation - 0.8375 83.75%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8122 81.22%
Acute Oral Toxicity (c) III 0.5955 59.55%
Estrogen receptor binding + 0.7923 79.23%
Androgen receptor binding + 0.7635 76.35%
Thyroid receptor binding + 0.6421 64.21%
Glucocorticoid receptor binding + 0.6976 69.76%
Aromatase binding + 0.6925 69.25%
PPAR gamma + 0.8114 81.14%
Honey bee toxicity - 0.6618 66.18%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9807 98.07%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 98.52% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.03% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.85% 85.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.47% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.68% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.47% 93.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 91.15% 88.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.92% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.47% 93.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 90.31% 81.11%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.96% 98.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.03% 100.00%
CHEMBL5028 O14672 ADAM10 86.95% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.15% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.81% 96.47%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.16% 97.86%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.09% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.95% 99.17%
CHEMBL4208 P20618 Proteasome component C5 84.87% 90.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.82% 85.11%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.22% 91.11%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.81% 96.67%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.47% 89.44%
CHEMBL4040 P28482 MAP kinase ERK2 83.32% 83.82%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.89% 88.56%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.32% 89.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.74% 97.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.30% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.24% 90.71%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 80.15% 87.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139586558
LOTUS LTS0158937
wikiData Q77508955